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PUBCHEM-ZINC05222661

 MMsINC code: MMs03225121
Type: Neutral
Formula: C15H23N3O5
SMILES:   O1C(CO)C(NC(=O)C(C)(C)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C15H23N3O5/c1-8-6-18(14(22)17-12(8)20)11-5-9(10(7-19)23-11)16-13(21)15(2,3)4/h6,9-11,19H,5,7H2,1-4H3,(H,16,21)(H,17,20,22)/t9-,10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.365 g/mol  logS: -1.28069  SlogP: 0.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216746  Sterimol/B1: 2.12209  Sterimol/B2: 3.70672  Sterimol/B3: 6.34052
  Sterimol/B4: 6.85669  Sterimol/L: 13.8538 
 
 Surface and Volume Properties
  Accessible surface: 558.184  Positive charged surface: 370.28  Negative charged surface: 187.905  Volume: 301.625
  Hydrophobic surface: 319.691  Hydrophilic surface: 238.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.